Summary

IMPPAT Phytochemical identifier: IMPHY013943

Phytochemical name: 3-Methoxyphenanthrene-1,4-dione

Synonymous chemical names:
annoquinone a

External chemical identifiers:
CID:355646, ChEMBL:CHEMBL510399, ZINC:ZINC000001611275

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Chemical structure information

SMILES:
COC1=CC(=O)c2c(C1=O)c1ccccc1cc2

InChI:
InChI=1S/C15H10O3/c1-18-13-8-12(16)11-7-6-9-4-2-3-5-10(9)14(11)15(13)17/h2-8H,1H3

InChIKey:
BTIQIBXDCYXMBX-UHFFFAOYSA-N

DeepSMILES:
COC=CC=O)ccC6=O))cccccc6cc%10

Functional groups:
COC1=CC(=O)ccC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2c1ccc1ccccc21

Scaffold Graph/Node level:
OC1CCC(O)C2C1CCC1CCCCC12

Scaffold Graph level:
CC1CCC(C)C2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Hydrophenanthrenes

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.295

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Chemical structure download